element(s): ['He'] AFLOW prototype label: A_cF4_225_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.1026'] model name: TT_Modified_HellmannBichVogel_2007_He__MO_126942667206_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['He'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[4.1026, 0, 0], [0, 4.1026, 0], [0, 0, 4.1026]] ========================================= Step Time Energy fmax BFGS: 0 17:00:51 -13.435129 8.9240 BFGS: 1 17:00:51 -14.845928 9.9041 BFGS: 2 17:00:51 -16.411884 10.9947 BFGS: 3 17:00:51 -18.152874 12.2099 BFGS: 4 17:00:51 -20.083899 13.5612 BFGS: 5 17:00:51 -22.228896 15.0657 BFGS: 6 17:00:51 -24.612129 16.7408 BFGS: 7 17:00:51 -27.274336 18.6143 BFGS: 8 17:00:51 -30.219587 20.6930 BFGS: 9 17:00:51 -33.494087 23.0086 BFGS: 10 17:00:51 -37.135387 25.5885 BFGS: 11 17:00:51 -41.194727 28.4691 BFGS: 12 17:00:51 -45.701097 31.6737 BFGS: 13 17:00:51 -50.715203 35.2457 BFGS: 14 17:00:51 -56.304461 39.2339 BFGS: 15 17:00:51 -62.516568 43.6749 BFGS: 16 17:00:51 -69.432504 48.6277 BFGS: 17 17:00:51 -77.142787 54.1587 BFGS: 18 17:00:51 -85.720498 60.3233 BFGS: 19 17:00:51 -95.302141 67.2215 BFGS: 20 17:00:51 -105.950899 74.9029 BFGS: 21 17:00:51 -117.817742 83.4794 BFGS: 22 17:00:51 -131.044814 93.0582 BFGS: 23 17:00:51 -145.791307 103.7597 BFGS: 24 17:00:51 -162.255046 115.7347 BFGS: 25 17:00:51 -180.604063 129.1124 BFGS: 26 17:00:51 -201.071935 144.0724 BFGS: 27 17:00:51 -223.933323 160.8289 BFGS: 28 17:00:51 -249.437160 179.5763 BFGS: 29 17:00:51 -277.931282 200.5902 BFGS: 30 17:00:51 -309.780437 224.1628 BFGS: 31 17:00:51 -345.357572 250.5939 BFGS: 32 17:00:52 -385.146538 280.2798 BFGS: 33 17:00:52 -429.649450 313.6352 BFGS: 34 17:00:52 -479.470411 351.1680 BFGS: 35 17:00:52 -535.254592 393.4263 BFGS: 36 17:00:52 -597.801322 441.1058 BFGS: 37 17:00:52 -667.929839 494.9253 BFGS: 38 17:00:52 -746.675993 555.8195 BFGS: 39 17:00:52 -835.131017 624.7854 BFGS: 40 17:00:52 -934.603113 703.0476 BFGS: 41 17:00:52 -1046.629065 792.0830 BFGS: 42 17:00:52 -1172.922271 893.5722 BFGS: 43 17:00:52 -1315.495834 1009.5421 BFGS: 44 17:00:52 -1476.722120 1142.4496 BFGS: 45 17:00:52 -1659.300338 1295.1595 BFGS: 46 17:00:52 -1866.507470 1471.2644 BFGS: 47 17:00:52 -2102.159020 1675.0723 BFGS: 48 17:00:52 -2370.811238 1911.8957 BFGS: 49 17:00:52 -2677.836576 2188.1964 BFGS: 50 17:00:52 -3029.789356 2512.1395 BFGS: 51 17:00:52 -3434.531816 2893.8609 BFGS: 52 17:00:52 -3901.676622 3346.2109 BFGS: 53 17:00:52 -4442.937610 3885.4261 BFGS: 54 17:00:52 -5072.941482 4532.5888 BFGS: 55 17:00:52 -5809.807823 5314.8533 BFGS: 56 17:00:52 -6676.277884 6267.6927 BFGS: 57 17:00:53 -7701.412380 7438.4005 BFGS: 58 17:00:53 -8922.303593 8889.9862 BFGS: 59 17:00:53 -10387.248555 10708.2794 BFGS: 60 17:00:53 -12159.668868 13011.3866 BFGS: 61 17:00:53 -14323.908772 15964.2036 BFGS: 62 17:00:53 -16994.064936 19801.4900 BFGS: 63 17:00:53 -20326.643400 24862.9628 BFGS: 64 17:00:54 -24540.605019 31651.5455 BFGS: 65 17:00:54 -29947.937651 40927.8306 BFGS: 66 17:00:54 -28233.635634 50038.3562 BFGS: 67 17:00:55 -37036.794272 68452.6022 BFGS: 68 17:00:55 -49206.950535 95590.8266 BFGS: 69 17:00:56 -66420.817168 136864.1490 BFGS: 70 17:00:56 -87113.168731 199345.6865 BFGS: 71 17:00:58 -124391.705509 307018.6504 BFGS: 72 17:00:59 -165503.834207 482132.2156 BFGS: 73 17:01:01 -252649.104006 827996.2723 BFGS: 74 17:01:05 -406335.864194 1539199.2332 BFGS: 75 17:01:11 -697812.325940 3185537.9003 BFGS: 76 17:01:23 -1380438.718996 7802559.8202 BFGS: 77 17:01:52 -3206620.214291 24523313.8256 Minimization stalled after 77 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1010180680.431876 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['He', 'He', 'He', 'He'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.90005816e-44 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.00294956e-32]] cellpar = Cell([[0.15384750464457053, 7.0924710437602314e-34, 8.808371377260471e-30], [-1.4272261143490291e-33, 0.15384750464454047, 3.0834351747556186e-17], [7.474641757781435e-30, 3.083435174750951e-17, 0.1538475046445474]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 1.01018068e+09 1.01018068e+09 1.01018068e+09 -2.20298685e-07 -1.52689125e-18 5.05528891e-34] energy per atom = -801655.0535727591 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0